Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief
10 : !> \author Jan Wilhelm
11 : !> \date 07.2023
12 : ! **************************************************************************************************
13 : MODULE post_scf_bandstructure_types
14 : USE basis_set_types, ONLY: gto_basis_set_p_type
15 : USE cp_cfm_types, ONLY: cp_cfm_release,&
16 : cp_cfm_type
17 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
18 : dbcsr_release
19 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
20 : USE cp_fm_types, ONLY: cp_fm_release,&
21 : cp_fm_type
22 : USE dbt_api, ONLY: dbt_destroy,&
23 : dbt_type
24 : USE input_constants, ONLY: rtp_method_bse,&
25 : small_cell_full_kp
26 : USE kinds, ONLY: default_string_length,&
27 : dp
28 : USE kpoint_types, ONLY: kpoint_release,&
29 : kpoint_type
30 : USE libint_2c_3c, ONLY: libint_potential_type
31 : USE message_passing, ONLY: mp_para_env_release,&
32 : mp_para_env_type
33 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
34 : #include "./base/base_uses.f90"
35 :
36 : IMPLICIT NONE
37 :
38 : PRIVATE
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
41 :
42 : PUBLIC :: post_scf_bandstructure_type, band_edges_type, data_3_type, bs_env_release
43 :
44 : ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
45 : ! indirect band gap (IDBG)
46 : TYPE band_edges_type
47 : REAL(KIND=dp) :: VBM = -1.0_dp, &
48 : CBM = -1.0_dp, &
49 : DBG = -1.0_dp, &
50 : IDBG = -1.0_dp
51 : END TYPE band_edges_type
52 :
53 : ! data type for storing 3-index quantities for small-cell, full-k-points GW code
54 : TYPE data_3_type
55 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
56 : END TYPE data_3_type
57 :
58 : TYPE post_scf_bandstructure_type
59 :
60 : ! decide which calculations will be done
61 : LOGICAL :: do_gw = .FALSE., &
62 : do_soc = .FALSE., &
63 : do_ldos = .FALSE.
64 :
65 : ! various eigenvalues computed in GW code, some depend on k-points
66 : ! and have therefore three dimensions (band index, k-point, spin)
67 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_Gamma
68 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
69 : eigenval_G0W0, &
70 : eigenval_HF, &
71 : eigenval_scGW0
72 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_soc, &
73 : eigenval_G0W0_soc
74 : TYPE(band_edges_type), DIMENSION(2) :: band_edges_scf_Gamma = band_edges_type()
75 : TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
76 : band_edges_G0W0 = band_edges_type(), &
77 : band_edges_HF = band_edges_type()
78 :
79 : ! parameters that influence the GW flavor
80 : LOGICAL :: do_hedin_shift = .FALSE.
81 :
82 : ! general parameters on molecular orbitals and basis sets
83 : INTEGER :: n_ao = -1, &
84 : n_RI = -1, &
85 : n_spin = -1, &
86 : n_atom = -1, &
87 : max_AO_bf_per_atom = -1
88 : INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
89 : i_ao_end_from_atom, &
90 : i_RI_start_from_atom, &
91 : i_RI_end_from_atom
92 : INTEGER, DIMENSION(2) :: n_occ = -1, &
93 : n_vir = -1
94 : REAL(KIND=dp) :: spin_degeneracy = -1.0_dp
95 : REAL(KIND=dp), DIMENSION(2) :: e_fermi = -1.0_dp
96 :
97 : ! kpoint mesh for chi, eps, W
98 : INTEGER, DIMENSION(:), POINTER :: nkp_grid_DOS_input => NULL()
99 : INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = -1, &
100 : nkp_grid_chi_eps_W_extra = -1
101 : INTEGER :: nkp_chi_eps_W_orig = -1, &
102 : nkp_chi_eps_W_extra = -1, &
103 : nkp_chi_eps_W_orig_plus_extra = -1, &
104 : nkp_chi_eps_W_batch = -1, &
105 : num_chi_eps_W_batches = -1, &
106 : size_lattice_sum_V = -1
107 : TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
108 : kpoints_DOS => NULL()
109 : LOGICAL :: approx_kp_extrapol = .FALSE.
110 :
111 : REAL(KIND=dp) :: wkp_orig = -1.0_dp
112 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
113 : wkp_no_extra
114 : INTEGER, DIMENSION(:), ALLOCATABLE :: l_RI
115 : INTEGER :: input_kp_bs_npoints = -1, &
116 : input_kp_bs_n_sp_pts = -1, &
117 : nkp_bs_and_DOS = -1, &
118 : nkp_only_bs = -1, &
119 : nkp_only_DOS = -1
120 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
121 :
122 : ! parameters for GW band structure calculation of small unit cell (with multiple unit cell)
123 : INTEGER :: small_cell_full_kp_or_large_cell_Gamma = -1, &
124 : nimages_scf = -1
125 : INTEGER, DIMENSION(3) :: periodic = -1
126 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
127 :
128 : ! imaginary time and frequency grids
129 : INTEGER :: num_time_freq_points = -1, &
130 : num_freq_points_fit = -1
131 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
132 : imag_time_weights_freq_zero, &
133 : imag_freq_points, &
134 : imag_freq_points_fit
135 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: weights_cos_t_to_w, &
136 : weights_cos_w_to_t, &
137 : weights_sin_t_to_w
138 : INTEGER :: nparam_pade = -1, &
139 : num_points_per_magnitude = -1
140 : REAL(KIND=dp) :: freq_max_fit = -1.0_dp, &
141 : regularization_minimax = -1.0_dp, &
142 : stabilize_exp = -1.0_dp
143 :
144 : ! filter threshold for matrix-tensor operations
145 : REAL(KIND=dp) :: eps_filter = -1.0_dp, &
146 : eps_atom_grid_2d_mat = -1.0_dp
147 :
148 : ! threshold for inverting ao overlap matrix, RI cfm_1d
149 : REAL(KIND=dp) :: eps_eigval_mat_s = -1.0_dp, &
150 : eps_eigval_mat_RI = -1.0_dp, &
151 : input_regularization_RI = -1.0_dp, &
152 : regularization_RI = -1.0_dp
153 :
154 : ! global full cfm_1d used in GW
155 : TYPE(cp_fm_type) :: fm_s_Gamma = cp_fm_type(), &
156 : fm_Gocc = cp_fm_type(), &
157 : fm_Gvir = cp_fm_type()
158 : TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_Gamma = cp_fm_type(), &
159 : fm_V_xc_Gamma = cp_fm_type(), &
160 : fm_mo_coeff_Gamma = cp_fm_type()
161 : TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
162 : TYPE(cp_fm_type) :: fm_RI_RI = cp_fm_type(), &
163 : fm_chi_Gamma_freq = cp_fm_type(), &
164 : fm_W_MIC_freq = cp_fm_type(), &
165 : fm_W_MIC_freq_1_extra = cp_fm_type(), &
166 : fm_W_MIC_freq_1_no_extra = cp_fm_type(), &
167 : fm_W_MIC_freq_zero = cp_fm_type(), &
168 : fm_h_G0W0_Gamma = cp_fm_type()
169 : TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
170 : cfm_work_mo_2 = cp_cfm_type()
171 :
172 : ! global dbcsr cfm_1d used in GW
173 : TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
174 : mat_RI_RI = dbcsr_p_type()
175 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau => NULL()
176 :
177 : ! local dbcsr cfm_1d used in GW (local in tensor group)
178 : TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
179 : mat_RI_RI_tensor = dbcsr_p_type()
180 :
181 : ! tensors for sparse matrix-tensor operations
182 : #if defined(FTN_NO_DEFAULT_INIT)
183 : TYPE(dbt_type) :: t_G, &
184 : t_chi, &
185 : t_W, &
186 : t_RI_AO__AO, &
187 : t_RI__AO_AO
188 : #else
189 : TYPE(dbt_type) :: t_G = dbt_type(), &
190 : t_chi = dbt_type(), &
191 : t_W = dbt_type(), &
192 : t_RI_AO__AO = dbt_type(), &
193 : t_RI__AO_AO = dbt_type()
194 : #endif
195 :
196 : ! parameters and data for parallelization
197 : INTEGER :: group_size_tensor = -1, &
198 : tensor_group_color = -1, &
199 : num_tensor_groups = -1
200 : REAL(KIND=dp) :: input_memory_per_proc_GB = -1.0_dp
201 : TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
202 : para_env_tensor => NULL()
203 : REAL(KIND=dp) :: occupation_3c_int = -1.0_dp, &
204 : max_dist_AO_atoms = -1.0_dp, &
205 : safety_factor_memory = -1.0_dp
206 :
207 : ! parallelization: atom range i and atom range j for tensor group
208 : INTEGER, DIMENSION(2) :: atoms_i = -1, &
209 : atoms_j = -1
210 : INTEGER :: n_atom_i = -1, &
211 : n_intervals_i = -1, &
212 : n_atom_j = -1, &
213 : n_intervals_j = -1, &
214 : n_atom_per_interval_ij = -1, &
215 : n_intervals_inner_loop_atoms = -1, &
216 : n_atom_per_IL_interval = -1
217 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: i_atom_intervals, &
218 : j_atom_intervals, &
219 : inner_loop_atom_intervals, &
220 : atoms_i_t_group, &
221 : atoms_j_t_group
222 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: skip_Sigma_occ, &
223 : skip_Sigma_vir
224 : ! Marek : rtp_method
225 : INTEGER :: rtp_method = rtp_method_bse
226 :
227 : ! check-arrays and names for restarting
228 : LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
229 : calc_chi
230 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: Sigma_c_exists
231 : LOGICAL :: all_W_exist = .FALSE., &
232 : Sigma_x_exists = .FALSE.
233 : CHARACTER(LEN=3) :: chi_name = "chi"
234 : CHARACTER(LEN=6) :: W_time_name = "W_time"
235 : CHARACTER(LEN=7) :: Sigma_x_name = "Sigma_x"
236 : CHARACTER(LEN=13) :: Sigma_p_name = "Sigma_pos_tau", &
237 : Sigma_n_name = "Sigma_neg_tau"
238 : CHARACTER(LEN=default_string_length) :: prefix = ""
239 : INTEGER :: unit_nr = -1
240 :
241 : ! parameters and data for basis sets
242 : TYPE(gto_basis_set_p_type), &
243 : DIMENSION(:), ALLOCATABLE :: basis_set_AO, &
244 : basis_set_RI
245 : INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_AO, &
246 : sizes_RI
247 : TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
248 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
249 : trunc_coulomb = libint_potential_type()
250 :
251 : ! parameters for SOC calculation
252 : REAL(KIND=dp) :: energy_window_soc = -1.0_dp
253 : ! sizes: mat_V_SOC_xyz: xyz, img
254 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
255 : TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo = cp_fm_type()
256 : ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
257 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_SOC_spinor_ao
258 : TYPE(band_edges_type) :: band_edges_scf_SOC = band_edges_type(), &
259 : band_edges_G0W0_SOC = band_edges_type()
260 :
261 : ! parameters for DOS and PDOS calculation
262 : REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
263 : energy_step_DOS = -1.0_dp, &
264 : broadening_DOS = -1.0_dp
265 :
266 : ! parameters for LDOS calculation (LDOS: local density of states)
267 : INTEGER :: int_ldos_xyz = -1
268 : INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
269 : INTEGER :: n_bins_max_for_printing = -1
270 : REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV = -1.0_dp
271 :
272 : ! quantities only needed for small cells and k-point sampling in DFT (small_cell_full_kp)
273 : INTEGER :: nkp_scf_desymm = -1, &
274 : nimages_3c = -1, &
275 : nimages_scf_desymm = -1, &
276 : nimages_Delta_R = -1
277 : TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => NULL(), &
278 : kpoints_scf_desymm_2 => NULL()
279 : INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
280 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
281 : index_to_cell_Delta_R
282 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
283 : cell_to_index_Delta_R => NULL()
284 : REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
285 :
286 : ! small_cell_full_kp parallelization
287 : INTEGER :: n_tasks_Delta_R_local = -1
288 : INTEGER, DIMENSION(:), ALLOCATABLE :: task_Delta_R
289 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
290 :
291 : ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
292 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
293 : TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
294 : cfm_ks_kp
295 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_G_S, &
296 : fm_Sigma_x_R
297 : TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_V_xc_R, &
298 : fm_chi_R_t, &
299 : fm_MWM_R_t
300 : TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_Sigma_c_R_neg_tau, &
301 : fm_Sigma_c_R_pos_tau
302 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
303 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
304 :
305 : END TYPE post_scf_bandstructure_type
306 :
307 : CONTAINS
308 :
309 : ! **************************************************************************************************
310 : !> \brief ...
311 : !> \param bs_env ...
312 : ! **************************************************************************************************
313 34 : SUBROUTINE bs_env_release(bs_env)
314 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
315 :
316 : CHARACTER(LEN=*), PARAMETER :: routineN = 'bs_env_release'
317 :
318 : INTEGER :: handle
319 :
320 34 : CALL timeset(routineN, handle)
321 :
322 34 : CPASSERT(ASSOCIATED(bs_env))
323 :
324 34 : CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
325 34 : CALL safe_kpoints_release(bs_env%kpoints_DOS)
326 34 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
327 34 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm_2)
328 :
329 34 : IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
330 34 : IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
331 34 : IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
332 34 : IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
333 34 : IF (ALLOCATED(bs_env%imag_time_points)) DEALLOCATE (bs_env%imag_time_points)
334 34 : IF (ALLOCATED(bs_env%imag_time_weights_freq_zero)) DEALLOCATE (bs_env%imag_time_weights_freq_zero)
335 34 : IF (ALLOCATED(bs_env%imag_freq_points)) DEALLOCATE (bs_env%imag_freq_points)
336 34 : IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
337 34 : IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
338 34 : IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
339 34 : IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
340 34 : IF (ALLOCATED(bs_env%eigenval_scGW0)) DEALLOCATE (bs_env%eigenval_scGW0)
341 34 : IF (ALLOCATED(bs_env%eigenval_scf_soc)) DEALLOCATE (bs_env%eigenval_scf_soc)
342 34 : IF (ALLOCATED(bs_env%eigenval_G0W0_soc)) DEALLOCATE (bs_env%eigenval_G0W0_soc)
343 34 : IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
344 34 : IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
345 34 : IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
346 34 : IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
347 34 : IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
348 34 : IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
349 34 : IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
350 34 : IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
351 34 : IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
352 34 : IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
353 34 : IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
354 34 : IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
355 34 : IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
356 34 : IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
357 34 : IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
358 34 : IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
359 34 : IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
360 34 : IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
361 34 : IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
362 34 : IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
363 34 : IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
364 :
365 34 : CALL cp_fm_release(bs_env%fm_s_Gamma)
366 34 : CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
367 34 : CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
368 34 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
369 34 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
370 34 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
371 34 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
372 34 : CALL cp_fm_release(bs_env%fm_Gocc)
373 34 : CALL cp_fm_release(bs_env%fm_Gvir)
374 34 : CALL cp_fm_release(bs_env%fm_work_mo(1))
375 34 : CALL cp_fm_release(bs_env%fm_work_mo(2))
376 34 : CALL cp_fm_release(bs_env%fm_work_mo(3))
377 34 : CALL cp_fm_release(bs_env%fm_work_mo(4))
378 34 : CALL cp_fm_release(bs_env%fm_RI_RI)
379 34 : CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
380 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq)
381 : ! TODO : Test whether IF (rtp_method == rtp_method_gw) is needed
382 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
383 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
384 34 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
385 34 : CALL cp_cfm_release(bs_env%cfm_work_mo)
386 34 : CALL cp_cfm_release(bs_env%cfm_work_mo_2)
387 :
388 34 : CALL safe_fm_destroy_1d(bs_env%fm_G_S)
389 34 : CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
390 34 : CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
391 34 : CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
392 34 : CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
393 34 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
394 34 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
395 :
396 34 : CALL t_destroy_2d(bs_env%t_3c_int)
397 :
398 34 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
399 34 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
400 34 : CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
401 :
402 34 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
403 34 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
404 :
405 34 : CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
406 34 : CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
407 34 : CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
408 :
409 34 : CALL mp_para_env_release(bs_env%para_env)
410 34 : IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
411 :
412 34 : CALL safe_dbt_destroy(bs_env%t_G)
413 34 : CALL safe_dbt_destroy(bs_env%t_chi)
414 34 : CALL safe_dbt_destroy(bs_env%t_W)
415 34 : CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
416 34 : CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
417 :
418 34 : IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
419 34 : IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
420 :
421 : ! SOC cfm_1d and arrays
422 34 : CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
423 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(1))
424 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(2))
425 34 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
426 34 : CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
427 :
428 34 : DEALLOCATE (bs_env)
429 :
430 34 : CALL timestop(handle)
431 :
432 34 : END SUBROUTINE bs_env_release
433 :
434 : ! **************************************************************************************************
435 : !> \brief ...
436 : !> \param kpoints ...
437 : ! **************************************************************************************************
438 136 : SUBROUTINE safe_kpoints_release(kpoints)
439 : TYPE(kpoint_type), POINTER :: kpoints
440 :
441 136 : IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
442 :
443 136 : END SUBROUTINE safe_kpoints_release
444 :
445 : ! **************************************************************************************************
446 : !> \brief ...
447 : !> \param dbcsr_p_type_matrix ...
448 : ! **************************************************************************************************
449 136 : SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
450 : TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
451 :
452 136 : IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
453 136 : CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
454 136 : DEALLOCATE (dbcsr_p_type_matrix%matrix)
455 : END IF
456 :
457 136 : END SUBROUTINE release_dbcsr_p_type
458 :
459 : ! **************************************************************************************************
460 : !> \brief ...
461 : !> \param t ...
462 : ! **************************************************************************************************
463 170 : SUBROUTINE safe_dbt_destroy(t)
464 : TYPE(dbt_type) :: t
465 :
466 170 : IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
467 :
468 170 : END SUBROUTINE safe_dbt_destroy
469 :
470 : ! **************************************************************************************************
471 : !> \brief ...
472 : !> \param dbcsr_array ...
473 : ! **************************************************************************************************
474 34 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
475 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
476 :
477 34 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
478 :
479 34 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
480 :
481 : ! **************************************************************************************************
482 : !> \brief ...
483 : !> \param dbcsr_array ...
484 : ! **************************************************************************************************
485 34 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
486 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
487 :
488 34 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
489 :
490 34 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
491 :
492 : ! **************************************************************************************************
493 : !> \brief ...
494 : !> \param fm_1d ...
495 : ! **************************************************************************************************
496 68 : SUBROUTINE safe_fm_destroy_1d(fm_1d)
497 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
498 :
499 : INTEGER :: i
500 :
501 68 : IF (ALLOCATED(fm_1d)) THEN
502 120 : DO i = 1, SIZE(fm_1d, 1)
503 120 : CALL cp_fm_release(fm_1d(i))
504 : END DO
505 12 : DEALLOCATE (fm_1d)
506 : END IF
507 :
508 68 : END SUBROUTINE safe_fm_destroy_1d
509 :
510 : ! **************************************************************************************************
511 : !> \brief ...
512 : !> \param fm_2d ...
513 : ! **************************************************************************************************
514 102 : SUBROUTINE safe_fm_destroy_2d(fm_2d)
515 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
516 :
517 : INTEGER :: i, j
518 :
519 102 : IF (ALLOCATED(fm_2d)) THEN
520 272 : DO i = 1, SIZE(fm_2d, 1)
521 1354 : DO j = 1, SIZE(fm_2d, 2)
522 1336 : CALL cp_fm_release(fm_2d(i, j))
523 : END DO
524 : END DO
525 18 : DEALLOCATE (fm_2d)
526 : END IF
527 :
528 102 : END SUBROUTINE safe_fm_destroy_2d
529 :
530 : ! **************************************************************************************************
531 : !> \brief ...
532 : !> \param fm_3d ...
533 : ! **************************************************************************************************
534 68 : SUBROUTINE safe_fm_destroy_3d(fm_3d)
535 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
536 :
537 : INTEGER :: i, j, k
538 :
539 68 : IF (ALLOCATED(fm_3d)) THEN
540 120 : DO i = 1, SIZE(fm_3d, 1)
541 1056 : DO j = 1, SIZE(fm_3d, 2)
542 1980 : DO k = 1, SIZE(fm_3d, 3)
543 1872 : CALL cp_fm_release(fm_3d(i, j, k))
544 : END DO
545 : END DO
546 : END DO
547 12 : DEALLOCATE (fm_3d)
548 : END IF
549 :
550 68 : END SUBROUTINE safe_fm_destroy_3d
551 :
552 : ! **************************************************************************************************
553 : !> \brief ...
554 : !> \param cfm_1d ...
555 : ! **************************************************************************************************
556 68 : SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
557 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
558 :
559 : INTEGER :: i
560 :
561 68 : IF (ALLOCATED(cfm_1d)) THEN
562 476 : DO i = 1, SIZE(cfm_1d, 1)
563 476 : CALL cp_cfm_release(cfm_1d(i))
564 : END DO
565 24 : DEALLOCATE (cfm_1d)
566 : END IF
567 :
568 68 : END SUBROUTINE safe_cfm_destroy_1d
569 :
570 : ! **************************************************************************************************
571 : !> \brief ...
572 : !> \param cfm_2d ...
573 : ! **************************************************************************************************
574 68 : SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
575 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
576 :
577 : INTEGER :: i, j
578 :
579 68 : IF (ALLOCATED(cfm_2d)) THEN
580 452 : DO i = 1, SIZE(cfm_2d, 1)
581 892 : DO j = 1, SIZE(cfm_2d, 2)
582 880 : CALL cp_cfm_release(cfm_2d(i, j))
583 : END DO
584 : END DO
585 12 : DEALLOCATE (cfm_2d)
586 : END IF
587 :
588 68 : END SUBROUTINE safe_cfm_destroy_2d
589 :
590 : ! **************************************************************************************************
591 : !> \brief ...
592 : !> \param t_2d ...
593 : ! **************************************************************************************************
594 34 : SUBROUTINE t_destroy_2d(t_2d)
595 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
596 :
597 : INTEGER :: i, j
598 :
599 34 : IF (ALLOCATED(t_2d)) THEN
600 50 : DO i = 1, SIZE(t_2d, 1)
601 438 : DO j = 1, SIZE(t_2d, 2)
602 432 : CALL dbt_destroy(t_2d(i, j))
603 : END DO
604 : END DO
605 394 : DEALLOCATE (t_2d)
606 : END IF
607 :
608 34 : END SUBROUTINE t_destroy_2d
609 :
610 0 : END MODULE post_scf_bandstructure_types
|
